PUBCHEM-ZINC05828561

MMsINC code: MMs03404008

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH3+]CCCCCC=N
• InChI: InChI=1/C6H14N2/c7-5-3-1-2-4-6-8/h5,7H,1-4,6,8H2/p+1/b7-5-

Potential Energy
Epot(MMFF94)=6.04849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.02195
• SlogP: 0.43827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0760375
• Sterimol/B1: 2.27639
• Sterimol/B2: 2.58742
• Sterimol/B3: 2.93746
• Sterimol/B4: 3.14305
• Sterimol/L: 12.3387

Surface and Volume Properties

• Accessible surface: 346.329
• Positive charged surface: 296.994
• Negative charged surface: 49.3356
• Volume: 139.875
• Hydrophobic surface: 191.032
• Hydrophilic surface: 155.297

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1